Chemoinformaics analysis of allyl Ethyl Ester (CAS) Ethylallylphthalate


Molecular Weight 234.251 nRot 5
Heavy Atom Molecular Weight 220.139 nRig 9
Exact Molecular Weight 234.089 nRing 1
Solubility: LogS -2.799 nHRing 0
Solubility: LogP 2.93 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 31 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 13 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 4 APOL 34.2531
nHD 0 BPOL 19.2529
QED 0.579
Synth 1.825
Natural Product Likeliness -0.378
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.004
Pgp-sub 0
HIA 0.003
CACO-2 -4.4
MDCK 0.0000374
BBB 0.35
PPB 0.792124
VDSS 0.884
FU 0.103251
CYP1A2-inh 0.983
CYP1A2-sub 0.251
CYP2c19-inh 0.943
CYP2c19-sub 0.107
CYP2c9-inh 0.672
CYP2c9-sub 0.666
CYP2d6-inh 0.697
CYP2d6-sub 0.486
CYP3a4-inh 0.598
CYP3a4-sub 0.166
CL 12.544
T12 0.541
hERG 0.014
Ames 0.016
ROA 0.022
SkinSen 0.72
Carcinogencity 0.078
EI 0.987
Respiratory 0.053
NR-Aromatase 0.016
Antiviral Yes
Prediction 0.73404